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<DIV><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>Dear all,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体> </FONT></FONT></SPAN><SPAN lang=EN-US><FONT size=3><FONT face=宋体>I encounter difficulties with pseudopotential (PP)<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT face=宋体 size=3>(1)If I download the PP from the </FONT><A href="http://www.pwscf.org,/"><FONT face=宋体 size=3>http://www.pwscf.org</FONT></A><FONT size=3><FONT face=宋体> how can </FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>I know the detail of the PP (e.g., Rcut) ? Here is a example </FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>of the PP for Ge offered at the website (http://www.pwscf.org/pseudo.htm)<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体><PP_INFO><o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>Generated using unknown code<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>Author: X. Gonze et al<SPAN style="mso-spacerun: yes"> </SPAN>Generation date: 1990<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>Info:<SPAN style="mso-spacerun: yes"> </SPAN>Ge BHS modified for use as KB with l=2 as local part<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>The Pseudo was generated with a Scalar-Relativistic Calculation<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000E+00<SPAN style="mso-spacerun: yes"> </SPAN>Local Potential cutoff radius<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>nl pn<SPAN style="mso-spacerun: yes"> </SPAN>l<SPAN style="mso-spacerun: yes"> </SPAN>occ<SPAN style="mso-spacerun: yes"> R</SPAN>cut<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>Rcut US<SPAN style="mso-spacerun: yes"> </SPAN>E pseu<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>4S<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>2.00<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>4P<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1.50<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>My question is how much is Rcut ? <o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>(2)Take NaCl as an example, the overlap of the pseudo core </FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>is that the sum of the radius of Na and Cl is larger than </FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>the bond length between the Na and Cl. Is my comprehension </FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>of overlap right ?<SPAN style="mso-spacerun: yes"> </SPAN>I have seen that the overlap do not </FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>too much somewhere. Does this mean a bit overlap is permitted ?<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体><SPAN style="mso-spacerun: yes"> </SPAN>Overlapping to what extent will lead to unreliable results ?<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体> <o:p></o:p></FONT></FONT></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman">Any reply will be appreciated.</FONT></SPAN></P></DIV>
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